schrodinger.application.matsci.qexsd.qespresso.documents module¶
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class
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocument(xsd_file, input_builder)¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.xsdtypes.xmldocument.XmlDocumentAbstract class for XML schema based configurations.
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read_qe_input(filename)¶ Map from a Fortran input to XML old parameters to correspondent parameter in XML schema.
Parameters: filename – Returns:
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write_qe_input(filename)¶ Write the XML configuration to a Fortran input.
Parameters: filename – Returns:
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get_input_path()¶
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get_qe_input(use_defaults=True)¶
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load_fortran_input(filename)¶
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class
schrodinger.application.matsci.qexsd.qespresso.documents.PwDocument¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocumentClass to manage PW XML documents.
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get_input_path()¶
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class
schrodinger.application.matsci.qexsd.qespresso.documents.PhononDocument¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocumentClass to manage Phonon XML documents.
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get_input_path()¶
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get_qe_input(use_defaults=False)¶ overrides get_qe_input calling super get_qe_input with use_defaults set to False. :param use_defaults: :return: the input as obtained from its input builder
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class
schrodinger.application.matsci.qexsd.qespresso.documents.NebDocument¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocumentClass to manage NEB XML documents.
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get_input_path()¶
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class
schrodinger.application.matsci.qexsd.qespresso.documents.TdDocument¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocumentClass to manage TDDFPT
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get_input_path()¶
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class
schrodinger.application.matsci.qexsd.qespresso.documents.SpectrumDocument¶ Bases:
schrodinger.application.matsci.qexsd.qespresso.documents.QeDocumentClass to manage turbo-spectrum inputs
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get_input_path()¶
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